ethyl 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 689611
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1nc(cc1C)C)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCn1nc(cc1C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H31N5O4/c1-5-34-25(32)24-21-16-28(23(31)11-13-29-18(3)14-17(2)26-29)12-10-22(21)30(27-24)15-19-6-8-20(33-4)9-7-19/h6-9,14H,5,10-13,15-16H2,1-4H3
• InChIKey: CQNWXVIVEIADRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0808704
• LogD (pH = 7.4): 2.083863
• Log P: 2.0839014
• 摩尔折射率: 151.3934 cm^3
• 极化性: 48.76312 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.42
• LOG S: -5.97
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 6